package molenc

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Module Molenc.Sdf_3DSource

module A = BatArray
module L = BatList
Sourcemodule Log = Dolog.Log
module S = BatString
Sourcemodule V3 = Vector3
Sourcetype atoms_3D = {
  1. name : string;
  2. elements : int array;
  3. coords : Vector3.t array;
  4. bonds : int list array;
}
Sourcetype encoded_atom = {
  1. radial : float array array;
  2. angular : float array array;
}
Sourceval anum_of_symbol : string -> int
Sourceval symbol_of_anum : int -> string
Sourceval symbol2_of_anum : int -> string
Sourceval nb_channels : int
Sourceval channel_of_anum : int -> int
Sourceval nb_angular_channels : int
Sourceval angular_channel_of_anums : int -> int -> int
Sourceval symbols_of_angular_channel : int -> string
Sourceval symbol2channel : string array
Sourceval symbol_of_channel : int -> string
Sourceval read_name : in_channel -> string
Sourceval skip_header_lines : in_channel -> unit
Sourceval read_atom_bonds_header : in_channel -> int * int
Sourceval read_bond_line : in_channel -> int * int
Sourceval parse_atom_line : in_channel -> int * Vector3.t
Sourceexception Four_dollars
Sourceval read_one_molecule : in_channel -> atoms_3D
Sourceval within_cutoff : float -> atoms_3D -> int -> (int * int * V3.t) list
Sourceval within_cutoff' : float -> atoms_3D -> int -> (int * int * V3.t) list
Sourceval connected_atoms : atoms_3D -> int -> (int * int * Vector3.t) list
Sourceval pow3 : float -> float
Sourceval pow2 : float -> float
Sourceval triweight_K : float -> float
Sourceval eval_K : float -> float -> float
Sourceval pi : float
Sourceval all_angles : V3.t -> (int * int * V3.t) list -> (int * float) list
Sourceval encode_first_layer : bool -> float -> float -> float -> atoms_3D -> encoded_atom array
Sourceval encode_atoms : bool -> int -> float -> float -> float -> atoms_3D -> encoded_atom array
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